N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine

C49H45NO — CID 139297035

IUPACN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine
SMILESC1=CC(c2ccc(N(c3cccc4oc5c(c34)CCCC5)C3C=CC4c5ccccc5C5(c6ccccc6C6C=CCCC65)C4C3)cc2)=CCC1
InChIInChI=1S/C49H45NO/c1-2-13-32(14-3-1)33-25-27-34(28-26-33)50(45-22-12-24-47-48(45)40-18-7-11-23-46(40)51-47)35-29-30-39-38-17-6-10-21-43(38)49(44(39)31-35)41-19-8-4-15-36(41)37-16-5-9-20-42(37)49/h2,4-6,8,10,12-17,19,21-22,24-30,35,37,39,42,44H,1,3,7,9,11,18,20,23,31H2
InChIKeyLFDUFHWDVQEKFB-UHFFFAOYSA-N
MW663.90 g/mol
LogP12.27
Rot. Bonds4

About N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine (PubChem CID 139297035) has the molecular formula C49H45NO and a molecular weight of 663.90 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine
PubChem CID139297035
Molecular FormulaC49H45NO
Molecular Weight663.90 g/mol
Exact Mass663.35
IUPAC NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine
SMILESC1=CC(c2ccc(N(c3cccc4oc5c(c34)CCCC5)C3C=CC4c5ccccc5C5(c6ccccc6C6C=CCCC65)C4C3)cc2)=CCC1
InChIInChI=1S/C49H45NO/c1-2-13-32(14-3-1)33-25-27-34(28-26-33)50(45-22-12-24-47-48(45)40-18-7-11-23-46(40)51-47)35-29-30-39-38-17-6-10-21-43(38)49(44(39)31-35)41-19-8-4-15-36(41)37-16-5-9-20-42(37)49/h2,4-6,8,10,12-17,19,21-22,24-30,35,37,39,42,44H,1,3,7,9,11,18,20,23,31H2
InChIKeyLFDUFHWDVQEKFB-UHFFFAOYSA-N
XLogP12.27
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-N-spiro[1,2,3,9a-tetrahydrofluorene-9,9'-1,2,4a,9a-tetrahydrofluorene]-2'-yl-1,2,6,7,8,9-hexahydrodibenzofuran-1-amine
CID 166957315
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-8-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167253427
2-cyclohexa-1,5-dien-1-yl-4-dibenzofuran-2-yl-6-(4-dibenzofuran-1-yl-4,4a,5,6-tetrahydronaphthalen-1-yl)-1,3,5-triazine
CID 170145737
1-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-N,2-N-bis(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 139322169
9-(3-phenylphenyl)-6-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-1,2,4a,9a-tetrahydrocarbazole
CID 166797350
6-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4'-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 130379799
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
N-cyclohexa-1,3-dien-1-yl-9-cyclohexa-1,5-dien-1-yl-N-[4-[4-(N-(9-cyclohex-2-en-1-yl-1,2,4a,9a-tetrahydrocarbazol-2-yl)anilino)-4-methylcyclohexa-1,5-dien-1-yl]phenyl]-2,3-dihydrocarbazol-2-amine
CID 170003390
N,N-diphenyl-7-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]spiro[1,4,4a,9a-tetrahydrofluorene-9,9'-4b,7,8,8a-tetrahydrofluorene]-4'-amine
CID 135218171
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-phenylphenyl)-3-[9-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]fluoren-9-yl]aniline
CID 145084846
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine (CID 139297035) is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine is C1=CC(c2ccc(N(c3cccc4oc5c(c34)CCCC5)C3C=CC4c5ccccc5C5(c6ccccc6C6C=CCCC65)C4C3)cc2)=CCC1.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine?
The InChIKey is LFDUFHWDVQEKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45NO/c1-2-13-32(14-3-1)33-25-27-34(28-26-33)50(45-22-12-24-47-48(45)40-18-7-11-23-46(40)51-47)35-29-30-39-38-17-6-10-21-43(38)49(44(39)31-35)41-19-8-4-15-36(41)37-16-5-9-20-42(37)49/h2,4-6,8,10,12-17,19,21-22,24-30,35,37,39,42,44H,1,3,7,9,11,18,20,23,31H2.
What are the key properties of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine?
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine has a molecular weight of 663.90 g/mol, XLogP of 12.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9'-spirobi[1,2,4a,9a-tetrahydrofluorene]-2'-yl)-6,7,8,9-tetrahydrodibenzofuran-1-amine is sourced from PubChem (CID 139297035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).